[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
Basic information
- CAS
5339-57-1- Standard SMILES
CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)CSC#N)C2- InChIKey
IXEVGHXRXDBAOB-GIPNMCIBSA-N- Molecular formula
- C13H19NO2S
- Average molar mass
- 253.36 g/mol
- Monoisotopic mass
- 253.11365002
Overview
See also: Isobornyl thiocyanoacetate (annotation moved to).
Names & identifiers
- Preferred name
- [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
- IUPAC
- [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
Names & synonyms
NSC3535NSC-3535SCHEMBL6115773CHEMBL1992215NCI60_003173
Database identifiers
- CAS
5339-57-1- PubChem CID
- 220595
- ChEMBL
CHEMBL1992215
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 75.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 384
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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